LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
units           metal
dimension       3
boundary        p p p

atom_style      spin

# necessary for the serial algorithm (sametag)
atom_modify     map array
read_data       Norm_randXY_8x8x32.data
Reading data file ...
  orthogonal box = (0 0 0) to (15 28.32 13.68)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1024 atoms
  reading velocities ...
  1024 velocities
  read_data CPU = 0.004 seconds
replicate       1 1 2
Replication is creating a 1x1x2 = 2 times larger system...
  orthogonal box = (0 0 0) to (15 28.32 27.36)
  1 by 1 by 1 MPI processor grid
  2048 atoms
  replicate CPU = 0.001 seconds

mass            1 58.93

pair_style      hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff      * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff      * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885

neighbor        1.0 bin
neigh_modify    every 1 check no delay 0

fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix             2 all langevin/spin 0.0 0.0 21

fix             3 all nve/spin lattice moving
timestep        0.0001

# define outputs and computes

compute         out_mag    all spin
compute         out_pe     all pe
compute         out_ke     all ke
compute         out_temp   all temp

variable        magz      equal c_out_mag[3]
variable        magnorm   equal c_out_mag[4]
variable        emag      equal c_out_mag[5]
variable        tmag      equal c_out_mag[6]

thermo          20
thermo_style    custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify   format float %20.15g

compute         outsp all property/atom spx spy spz sp fmx fmy fmz
#dump            1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
#dump_modify     1 sort id
run             100

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042

@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin    Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.499539
  ghost atom cutoff = 7.499539
  binsize = 3.7497695, bins = 5 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual, half/full from (2)
      attributes: half, newton on, cut 7.499539
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair spin/exchange, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.082 | 9.082 | 9.082 Mbytes
   Step          Time        v_magnorm        PotEng         v_emag         v_tmag          Temp          TotEng    
         0                     0     0.99566943155533     116726.359107918    -852.392312873949     34.9207785637842                    0     116726.359107918
        20                 0.002    0.995669416541629     70905.5692189811    -849.222504107045      34.647400481739     172820.122486868     116632.998844426
        40                 0.004    0.995669401356638     71221.2391274615    -848.368415908416     34.9759984641547     171555.103338675     116613.950357609
        60                 0.006    0.995669394598344     69647.7523345612    -845.585158124559      36.100016238044     177502.681559427     116614.166097826
        80                 0.008    0.995669395756676     107415.560454437    -846.200871523815     37.9775024824566     35031.4099604677     116684.714477685
       100                  0.01    0.995669403283478     63849.6798250643    -836.341677782106      39.680777051272     199492.565587335     116634.518317396
Loop time of 2.97847 on 1 procs for 100 steps with 2048 atoms

Performance: 0.290 ns/day, 82.735 hours/ns, 33.574 timesteps/s, 68.760 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.0361     | 1.0361     | 1.0361     |   0.0 | 34.79
Neigh   | 0.78559    | 0.78559    | 0.78559    |   0.0 | 26.38
Comm    | 0.013262   | 0.013262   | 0.013262   |   0.0 |  0.45
Output  | 0.00026908 | 0.00026908 | 0.00026908 |   0.0 |  0.01
Modify  | 1.1415     | 1.1415     | 1.1415     |   0.0 | 38.33
Other   |            | 0.001761   |            |       |  0.06

Nlocal:           2048 ave        2048 max        2048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7952 ave        7952 max        7952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         314944 ave      314944 max      314944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       629888 ave      629888 max      629888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 629888
Ave neighs/atom = 307.5625
Neighbor list builds = 100
Dangerous builds not checked
Total wall time: 0:00:03
